Project name: 4Q0M

Status: done

Started: 2025-01-31 20:19:29
Settings
Chain sequence(s) A: MKILLIGMGGTIASVKGENGYEASLSVKEVLDIAGIKDCEDCDFLDLKNVDSTLIQPEDWVDLAETLYKNVKKYDGIIVTHGTDTLAYTSSMISFMLRNPPIPIVFTGSMIPATEENSDAPLNLQTAIKFATSGIRGVYVAFNGKVMLGVRTSKVRTMSRDAFESINYPIIAELRGEDLVVNFIPKFNNGEVTLDLRHDPKVLVIKLIPGLSGDIFRAAVELGYRGIVIEGYGAGGIPYRGSDLLQTIEELSKEIPIVMTTQAMYDGVDLTRYKVGRLALRAGVIPAGDMTKEATVTKLMWILGHTNNVEEIKVLMRKNLVGELRD
B: MKILLIGMGGTIASVKGENGYEASLSVKEVLDIAGIKDCEDCDFLDLKNVDSTLIQPEDWVDLAETLYKNVKKYDGIIVTHGTDTLAYTSSMISFMLRNPPIPIVFTGSMIPATEENSDAPLNLQTAIKFATSGIRGVYVAFNGKVMLGVRTSKVRTMSRDAFESINYPIIAELRGEDLVVNFIPKFNNGEVTLDLRHDPKVLVIKLIPGLSGDIFRAAVELGYRGIVIEGYGAGGIPYRGSDLLQTIEELSKEIPIVMTTQAMYDGVDLTRYKVGRLALRAGVIPAGDMTKEATVTKLMWILGHTNNVEEIKVLMRKNLVGELRD
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:43)
Show buried residues

Minimal score value
-3.6253
Maximal score value
1.1663
Average score
-0.6832
Total score value
-445.4277

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
2 M A -0.1071
3 K A -1.7255
4 I A 0.0000
5 L A 0.0000
6 L A 0.0000
7 I A 0.0000
8 G A 0.0000
9 M A 0.0000
10 G A 0.0000
11 G A 0.0000
12 T A 0.0000
13 I A 0.0000
14 A A 0.0000
15 S A 0.0000
16 V A -0.6895
17 K A -2.1557
18 G A -2.0217
19 E A -2.4499
20 N A -1.8527
21 G A 0.0000
22 Y A 0.0000
23 E A -1.0847
24 A A -0.4627
25 S A -0.4714
26 L A -0.5607
27 S A -1.2736
28 V A 0.0000
29 K A -2.6785
30 E A -2.4224
31 V A 0.0000
32 L A 0.0000
33 D A -2.4880
34 I A -0.7220
35 A A -0.8468
36 G A -1.2301
37 I A -1.7049
38 K A -3.1603
39 D A -3.2945
40 C A -2.8244
41 E A -3.5787
42 D A -3.0888
43 C A -2.3940
44 D A -1.7710
45 F A -0.6611
46 L A -0.3594
47 D A -1.2612
48 L A -0.5281
49 K A -0.7762
50 N A -0.8421
51 V A -0.1927
52 D A 0.0000
53 S A 0.0000
54 T A 0.0000
55 L A 0.0000
56 I A 0.0000
57 Q A -1.0215
58 P A 0.0000
59 E A -2.0788
60 D A 0.0000
61 W A 0.0000
62 V A -1.2673
63 D A -1.5561
64 L A 0.0000
65 A A 0.0000
66 E A -1.3716
67 T A -0.9856
68 L A 0.0000
69 Y A -0.9139
70 K A -2.2515
71 N A -2.0341
72 V A 0.0000
73 K A -2.8949
74 K A -2.9830
75 Y A -1.9821
76 D A -1.5536
77 G A 0.0000
78 I A 0.0000
79 I A 0.0000
80 V A 0.0000
81 T A 0.0000
82 H A 0.0000
83 G A 0.0000
84 T A 0.0000
85 D A -0.3029
86 T A 0.0000
87 L A 0.0000
88 A A 0.0000
89 Y A 0.0000
90 T A 0.0000
91 S A 0.0000
92 S A 0.0000
93 M A 0.0000
94 I A 0.0000
95 S A 0.0000
96 F A 0.0000
97 M A 0.0000
98 L A 0.0000
99 R A -0.8703
100 N A -1.4754
101 P A 0.0000
102 P A -1.3026
103 I A 0.0000
104 P A 0.0000
105 I A 0.0000
106 V A 0.0000
107 F A 0.0000
108 T A 0.0000
109 G A 0.0000
110 S A 0.0000
111 M A 0.0000
112 I A -0.3452
113 P A 0.0000
114 A A 0.0000
115 T A -0.9015
116 E A -1.8768
117 E A -2.7259
118 N A -2.3732
119 S A -1.4077
120 D A 0.0000
121 A A 0.0000
122 P A -0.1326
123 L A 0.3170
124 N A 0.0000
125 L A 0.0000
126 Q A -0.7474
127 T A 0.0000
128 A A 0.0000
129 I A 0.0000
130 K A -0.9872
131 F A 0.0000
132 A A 0.0000
133 T A -0.4312
134 S A -0.4499
135 G A -0.7169
136 I A -0.0758
137 R A -0.9777
138 G A 0.0000
139 V A 0.0000
140 Y A 0.0000
141 V A 0.0000
142 A A 0.0000
143 F A 0.0000
144 N A -1.1069
145 G A 0.0000
146 K A -0.8254
147 V A 0.0000
148 M A 0.0000
149 L A 0.0000
150 G A 0.0000
151 V A 0.0000
152 R A 0.0000
153 T A 0.0000
154 S A 0.0000
155 K A -0.4550
156 V A 0.0000
157 R A -0.5747
158 T A 0.0000
159 M A 0.0976
160 S A -0.5685
161 R A -1.3362
162 D A -1.3074
163 A A 0.0000
164 F A 0.0000
165 E A -0.5170
166 S A -0.1231
167 I A 0.0000
168 N A -0.4770
169 Y A -0.1674
170 P A 0.0673
171 I A 0.0995
172 I A 0.0000
173 A A 0.0000
174 E A -1.5411
175 L A -1.9505
176 R A -3.1170
177 G A -2.7344
178 E A -3.4196
179 D A -3.0639
180 L A -1.3899
181 V A -0.1516
182 V A 1.1612
183 N A -0.1179
184 F A 0.5389
185 I A 0.9544
186 P A 0.0000
187 K A -1.5350
188 F A -1.2975
189 N A -2.3150
190 N A -2.7137
191 G A -2.2273
192 E A -2.4359
193 V A -1.0260
194 T A -0.5009
195 L A -0.4222
196 D A -0.7713
197 L A -1.0437
198 R A -1.9475
199 H A -1.5011
200 D A -1.2915
201 P A -1.1677
202 K A -1.0287
203 V A 0.0000
204 L A 0.0000
205 V A 0.0000
206 I A 0.0000
207 K A 0.0000
208 L A 0.0000
209 I A 0.0000
210 P A 0.0000
211 G A -1.0198
212 L A 0.0000
213 S A -0.6992
214 G A 0.0000
215 D A -0.4734
216 I A 0.0000
217 F A 0.0000
218 R A -1.2914
219 A A -0.9674
220 A A 0.0000
221 V A -1.1796
222 E A -1.6787
223 L A -0.6626
224 G A -0.7997
225 Y A 0.0000
226 R A -1.5219
227 G A 0.0000
228 I A 0.0000
229 V A 0.0000
230 I A 0.0000
231 E A 0.0000
232 G A 0.0000
233 Y A 0.0000
234 G A 0.0000
235 A A 0.0000
236 G A 0.0000
237 G A 0.0000
238 I A 0.0000
239 P A 0.0000
240 Y A -0.3672
241 R A -0.9370
242 G A -1.2317
243 S A -1.0898
244 D A -1.4517
245 L A 0.0000
246 L A 0.0000
247 Q A -2.2665
248 T A 0.0000
249 I A 0.0000
250 E A -3.2750
251 E A -3.4500
252 L A -2.5063
253 S A 0.0000
254 K A -3.6253
255 E A -3.4619
256 I A 0.0000
257 P A 0.0000
258 I A 0.0000
259 V A 0.0000
260 M A 0.0000
261 T A 0.0000
262 T A 0.0000
263 Q A -0.3172
264 A A 0.0000
265 M A 0.0000
266 Y A -0.2031
267 D A -0.4257
268 G A 0.0000
269 V A 0.0000
270 D A -0.7539
271 L A 0.0000
272 T A -0.7494
273 R A -1.4397
274 Y A -1.2884
275 K A -1.4452
276 V A 0.0000
277 G A 0.0000
278 R A -1.2472
279 L A -0.7903
280 A A 0.0000
281 L A -0.7258
282 R A -1.9108
283 A A 0.0000
284 G A -1.7755
285 V A 0.0000
286 I A 0.0000
287 P A 0.0000
288 A A 0.0000
289 G A -1.2316
290 D A -1.0334
291 M A 0.0000
292 T A 0.0000
293 K A -0.2493
294 E A 0.0000
295 A A 0.0000
296 T A 0.0000
297 V A 0.0000
298 T A 0.0000
299 K A 0.0000
300 L A 0.0000
301 M A 0.0000
302 W A -0.6472
303 I A 0.0000
304 L A 0.0000
305 G A -1.4115
306 H A -1.6364
307 T A -1.6796
308 N A -2.7852
309 N A -3.3042
310 V A 0.0000
311 E A -3.0431
312 E A -2.5640
313 I A 0.0000
314 K A -1.8016
315 V A -0.3589
316 L A -0.6775
317 M A 0.0000
318 R A -2.6873
319 K A -2.4346
320 N A -2.0060
321 L A -0.7675
322 V A -0.3483
323 G A -0.8857
324 E A 0.0000
325 L A 0.0000
326 R A -3.2799
327 D A -3.4403
2 M B -0.1231
3 K B -1.7540
4 I B 0.0000
5 L B 0.0000
6 L B 0.0000
7 I B 0.0000
8 G B 0.0000
9 M B 0.0000
10 G B 0.0000
11 G B 0.0000
12 T B 0.0000
13 I B 0.0000
14 A B 0.0000
15 S B 0.0000
16 V B -0.7625
17 K B -2.2402
18 G B -2.0186
19 E B -2.4786
20 N B -1.9979
21 G B 0.0000
22 Y B -1.5897
23 E B -1.4990
24 A B -0.6689
25 S B -0.5695
26 L B -0.5674
27 S B -1.2099
28 V B 0.0000
29 K B -2.4103
30 E B -2.3347
31 V B 0.0000
32 L B 0.0000
33 D B -2.4988
34 I B -0.6157
35 A B 0.0000
36 G B -1.4760
37 I B 0.0000
38 K B -3.3328
39 D B -3.3490
40 C B -2.8516
41 E B -3.5806
42 D B -3.0928
43 C B -2.3331
44 D B -1.7085
45 F B -0.5566
46 L B -0.3142
47 D B -1.2454
48 L B -0.6234
49 K B -0.9042
50 N B -0.9633
51 V B -0.3783
52 D B -0.5043
53 S B 0.0000
54 T B 0.0000
55 L B 0.0000
56 I B 0.0000
57 Q B -1.0220
58 P B 0.0000
59 E B -2.0837
60 D B 0.0000
61 W B 0.0000
62 V B -1.2943
63 D B -1.6511
64 L B 0.0000
65 A B 0.0000
66 E B -1.5103
67 T B -1.0752
68 L B 0.0000
69 Y B -1.0173
70 K B -2.3109
71 N B -2.0727
72 V B 0.0000
73 K B -2.9031
74 K B -2.9963
75 Y B -1.9901
76 D B -1.5472
77 G B 0.0000
78 I B 0.0000
79 I B 0.0000
80 V B 0.0000
81 T B 0.0000
82 H B 0.0000
83 G B 0.0000
84 T B 0.0000
85 D B -0.3115
86 T B 0.0000
87 L B 0.0000
88 A B 0.0000
89 Y B 0.0000
90 T B 0.0000
91 S B 0.0000
92 S B 0.0000
93 M B 0.0000
94 I B 0.0000
95 S B 0.0000
96 F B 0.0000
97 M B 0.0000
98 L B 0.0000
99 R B -0.8802
100 N B -1.4179
101 P B 0.0000
102 P B -1.2328
103 I B 0.0000
104 P B 0.0000
105 I B 0.0000
106 V B 0.0000
107 F B 0.0000
108 T B 0.0000
109 G B 0.0000
110 S B 0.0000
111 M B -0.0720
112 I B -0.3306
113 P B 0.0000
114 A B 0.0000
115 T B -0.7928
116 E B -1.6768
117 E B -2.6205
118 N B -2.3241
119 S B -1.3316
120 D B 0.0000
121 A B 0.0000
122 P B -0.1247
123 L B 0.4526
124 N B 0.0000
125 L B 0.0000
126 Q B -0.6755
127 T B 0.0000
128 A B 0.0000
129 I B -0.3772
130 K B -1.0204
131 F B 0.0000
132 A B 0.0000
133 T B -0.4179
134 S B -0.4364
135 G B -0.6860
136 I B -0.0606
137 R B -0.8488
138 G B 0.0000
139 V B 0.0000
140 Y B 0.0000
141 V B 0.0000
142 A B 0.0000
143 F B 0.0000
144 N B -0.9062
145 G B 0.0000
146 K B -0.7360
147 V B 0.0000
148 M B 0.0000
149 L B 0.0000
150 G B 0.0000
151 V B 0.0000
152 R B 0.0000
153 T B 0.0000
154 S B 0.0000
155 K B -0.4452
156 V B 0.0000
157 R B -0.6244
158 T B 0.0000
159 M B 0.0017
160 S B -0.6101
161 R B -1.2960
162 D B -1.2562
163 A B 0.0000
164 F B 0.0000
165 E B -0.4726
166 S B -0.1044
167 I B 0.0000
168 N B -0.4583
169 Y B -0.1360
170 P B 0.0283
171 I B 0.0673
172 I B 0.0000
173 A B 0.0000
174 E B -1.3990
175 L B -1.8586
176 R B -3.0732
177 G B -2.7124
178 E B -3.4061
179 D B -3.0398
180 L B -1.3479
181 V B -0.0418
182 V B 1.1663
183 N B -0.1451
184 F B 0.3957
185 I B 0.5708
186 P B 0.0000
187 K B -1.5908
188 F B -1.2340
189 N B -2.2583
190 N B -2.6552
191 G B -2.1930
192 E B -2.4280
193 V B -1.0406
194 T B -0.5222
195 L B -0.4703
196 D B -0.7910
197 L B -1.0543
198 R B -1.8808
199 H B -1.3927
200 D B -1.2855
201 P B -1.1455
202 K B -0.9848
203 V B 0.0000
204 L B 0.0000
205 V B 0.0000
206 I B 0.0000
207 K B 0.0000
208 L B 0.0000
209 I B 0.0000
210 P B 0.0000
211 G B -1.0553
212 L B 0.0000
213 S B -0.7004
214 G B 0.0000
215 D B -0.4946
216 I B 0.0000
217 F B 0.0000
218 R B -1.3016
219 A B -0.9680
220 A B 0.0000
221 V B -1.3005
222 E B -1.6353
223 L B -0.6053
224 G B -0.9087
225 Y B 0.0000
226 R B -2.0715
227 G B 0.0000
228 I B 0.0000
229 V B 0.0000
230 I B 0.0000
231 E B 0.0000
232 G B 0.0000
233 Y B 0.0000
234 G B 0.0000
235 A B 0.0000
236 G B 0.0000
237 G B 0.0000
238 I B 0.0000
239 P B 0.0000
240 Y B -0.4111
241 R B -0.9943
242 G B -1.2458
243 S B -1.0554
244 D B -1.3451
245 L B 0.0000
246 L B 0.0000
247 Q B -2.1511
248 T B 0.0000
249 I B 0.0000
250 E B -3.2023
251 E B -3.4162
252 L B -2.4992
253 S B 0.0000
254 K B -3.5981
255 E B -3.5282
256 I B 0.0000
257 P B 0.0000
258 I B 0.0000
259 V B 0.0000
260 M B 0.0000
261 T B 0.0000
262 T B 0.0000
263 Q B -0.3270
264 A B 0.0000
265 M B 0.0000
266 Y B -0.1501
267 D B -0.4060
268 G B 0.0000
269 V B 0.0000
270 D B -0.9955
271 L B 0.0000
272 T B -0.6799
273 R B -1.1140
274 Y B 0.0000
275 K B -1.3567
276 V B 0.0000
277 G B 0.0000
278 R B -1.2615
279 L B -0.8085
280 A B 0.0000
281 L B -0.7298
282 R B -1.9025
283 A B 0.0000
284 G B -1.7642
285 V B 0.0000
286 I B 0.0000
287 P B 0.0000
288 A B 0.0000
289 G B -1.3277
290 D B -1.0785
291 M B 0.0000
292 T B 0.0000
293 K B -0.2458
294 E B 0.0000
295 A B 0.0000
296 T B 0.0000
297 V B 0.0000
298 T B 0.0000
299 K B 0.0000
300 L B 0.0000
301 M B 0.0000
302 W B -0.5571
303 I B 0.0000
304 L B -1.2503
305 G B -1.2663
306 H B -1.4049
307 T B -1.4907
308 N B -2.7453
309 N B -3.0962
310 V B 0.0000
311 E B -2.9702
312 E B -2.4477
313 I B 0.0000
314 K B -1.7678
315 V B -0.3504
316 L B -0.6675
317 M B 0.0000
318 R B -2.7199
319 K B -2.4745
320 N B -2.0172
321 L B -0.7559
322 V B -0.3226
323 G B -0.8627
324 E B 0.0000
325 L B 0.0000
326 R B -3.2840
327 D B -3.4522
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Laboratory of Theory of Biopolymers 2018